Chemoinformaics analysis of Scopine
Molecular Weight | 155.197 | nRot | 0 |
Heavy Atom Molecular Weight | 142.093 | nRig | 11 |
Exact Molecular Weight | 155.095 | nRing | 3 |
Solubility: LogS | -0.293 | nHRing | 3 |
Solubility: LogP | 0.157 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 8 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 24.7323 |
nHD | 1 | BPOL | 16.4877 |
QED | 0.483 |
Synth | 5.091 |
Natural Product Likeliness | 2.247 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.918 |
HIA | 0.158 |
CACO-2 | -5.055 |
MDCK | 0.0000648 |
BBB | 0.264 |
PPB | 0.135764 |
VDSS | 2.048 |
FU | 0.884254 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.165 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.105 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.732 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.66 |
CL | 14.703 |
T12 | 0.613 |
hERG | 0.041 |
Ames | 0.039 |
ROA | 0.726 |
SkinSen | 0.512 |
Carcinogencity | 0.308 |
EI | 0.601 |
Respiratory | 0.959 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.938352 |